2-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 584784
• 分子式: C15H22F3N5O2S
• 平均质量: 393.4276896
• 单一同位素质量: 393.14463063
• SMILES: S(=O)(=O)(N1CCN(c2nc(ccn2)CCC(F)(F)F)CC1)N1CCCC1
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCN(CC1)S(=O)(=O)N1CCCC1)(F)F
• InChI: InChI=1S/C15H22F3N5O2S/c16-15(17,18)5-3-13-4-6-19-14(20-13)21-9-11-23(12-10-21)26(24,25)22-7-1-2-8-22/h4,6H,1-3,5,7-12H2
• InChIKey: WZHJNCLVDGAZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2597032
• LogD (pH = 7.4): 1.2692267
• Log P: 1.2693495
• 摩尔折射率: 91.731 cm^3
• 极化性: 34.693512 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.44
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3